5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one

C9H9F3N2O3 — CID 90435612

IUPAC5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one
SMILESCC(C)(c1cc(=O)c([N+](=O)[O-])c[nH]1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c1-8(2,9(10,11)12)7-3-6(15)5(4-13-7)14(16)17/h3-4H,1-2H3,(H,13,15)
InChIKeyMFIYREMMMPNUSB-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.12
Rot. Bonds2

About 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one

5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one (PubChem CID 90435612) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one
PubChem CID90435612
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one
SMILESCC(C)(c1cc(=O)c([N+](=O)[O-])c[nH]1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c1-8(2,9(10,11)12)7-3-6(15)5(4-13-7)14(16)17/h3-4H,1-2H3,(H,13,15)
InChIKeyMFIYREMMMPNUSB-UHFFFAOYSA-N
XLogP2.12
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one?
The IUPAC name of 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one (CID 90435612) is 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one.
What is the SMILES notation for 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one?
The canonical SMILES for 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one is CC(C)(c1cc(=O)c([N+](=O)[O-])c[nH]1)C(F)(F)F.
What is the InChIKey of 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one?
The InChIKey is MFIYREMMMPNUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-8(2,9(10,11)12)7-3-6(15)5(4-13-7)14(16)17/h3-4H,1-2H3,(H,13,15).
What are the key properties of 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one?
5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one has a molecular weight of 250.18 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyridin-4-one is sourced from PubChem (CID 90435612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).